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pulver￾ized coal injection at BF tuyere zone． J Northeast Univ Nat Sci， 2013，34( 6) : 836 ( 刘小杰，吕庆，姜海宾，等． 喷吹煤粉中氯元素在高炉风口区 域的反应． 东北大学学报( 自然科学版) ，2013，34( 6) : 836) ［8］ Wu B Q． Effect of Chlorine on Ｒaw Materials Ｒeaction in Blast Furnace［Dissertation］． Tangshan: Hebei United University， 2014 ( 武兵强． 高炉内氯元素对原燃料反应的影响［学位论文］． 唐 山: 河北联合大学，2014． ) ［9］ Sasmaz E，Wilcox J． Mercury species and SO2 adsorption on CaO ( 100) ． J Phys Chem C，2008，112( 42) : 16484 ［10］ Ｒankin Ｒ B，Hao S Q，Sholl D S，et al． DFT characterization of adsorption and diffusion mechanisms of H，As，S，and Se on the zinc orthotitanate ( 010 ) surface． Surf Sci，2008，602 ( 10 ) : 1877 ［11］ Zhang N L，Blowers P，Farrell J． Evaluation of density function￾al theory methods for studying chemisorption of arsenite on ferric hydroxides． Environ Sci Technol，2005，39( 13) : 4816 ［12］ Padak B，Wilcox J． Understanding mercury binding on activated carbon． Carbon，2009，47( 12) : 2855 ［13］ Sasmaz E，Aboud S，Wilcox J． Hg binding on Pd binary alloys and overlays． J Phys Chem C，2009，113( 18) : 7813 ［14］ Steckel J A． Density functional theory study of mercury adsorp￾tion on metal surfaces． Phys Ｒev B，2008，77( 11) : 115 ［15］ Guo P，Guo X，Zheng C G． Ｒoles of γ-Fe2O3 in fly ash for mer￾cury removal: results of density functional theory study． Appl Surf Sci，2010，256( 23) : 6991 ［16］ Liu J，He M F，Zheng C G，et al． Density functional theory study of mercury adsorption on V2O5 ( 001) surface with implica￾tions for oxidation． Proc Combust Inst，2011，33( 2) : 2771 ［17］ Sun Y Q，Lü Q，Wan X Y，et al． Computational Insights into Interactions between Ca Species and α-Fe2O3 ( 001) ． J Iron Steel Ｒes Int，2014，21( 4) : 11 ［18］ Hohenberg P，Kohn W． Inhomogeneous electron gas． Phys Ｒev B，1964，136( 3) : 864 ［19］ Perdew J P，Burke K，Ernzerhof M． Generalized gradient ap￾proximation made simple． Phys Ｒev Lett，1996，77( 18) : 3865 ［20］ Vanderbilt D． Soft self-consistent pseudopotentials in a general￾ized eigenvalue formalism． Phys Ｒev B，1990，41( 11) : 7892 ［21］ 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